N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide

C12H14N4OS2 — CID 6621516

IUPACN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1cccc2nsnc12
InChIInChI=1S/C12H14N4OS2/c1-7(2)6-10(17)14-12(18)13-8-4-3-5-9-11(8)16-19-15-9/h3-5,7H,6H2,1-2H3,(H2,13,14,17,18)
InChIKeyUOUUBWCGJLOSMH-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.55
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide

N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide (PubChem CID 6621516) has the molecular formula C12H14N4OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide
PubChem CID6621516
Molecular FormulaC12H14N4OS2
Molecular Weight294.40 g/mol
Exact Mass294.06
IUPAC NameN-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1cccc2nsnc12
InChIInChI=1S/C12H14N4OS2/c1-7(2)6-10(17)14-12(18)13-8-4-3-5-9-11(8)16-19-15-9/h3-5,7H,6H2,1-2H3,(H2,13,14,17,18)
InChIKeyUOUUBWCGJLOSMH-UHFFFAOYSA-N
XLogP2.55
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide (CID 6621516) is N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide?
The InChIKey is UOUUBWCGJLOSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-7(2)6-10(17)14-12(18)13-8-4-3-5-9-11(8)16-19-15-9/h3-5,7H,6H2,1-2H3,(H2,13,14,17,18).
What are the key properties of N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide?
N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide has a molecular weight of 294.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-ylcarbamothioyl)-3-methylbutanamide is sourced from PubChem (CID 6621516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).